N-(2-hydroxyethyl)-2,4-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 551304
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)CCO)c(nc(s1)C)C
• Canonical SMILES: OCCN(C(=O)c1sc(nc1C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H22N4O2S/c1-9-13(11(3)18(5)17-9)8-19(6-7-20)15(21)14-10(2)16-12(4)22-14/h20H,6-8H2,1-5H3
• InChIKey: WNURZVHMZRFKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2,4-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2,4-dimethyl-N-[(trimethylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N-(2-hydroxyethyl)-2,4-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.107908286
• LogD (pH = 7.4): 0.11004075
• Log P: 0.11006799
• 摩尔折射率: 98.504 cm^3
• 极化性: 32.37061 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.8
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5